@MOLECULE 50303282 61 66 1 SMALL USER_CHARGES @ATOM 1 O1 2.7126 4.3369 -9.8424 O.2 1 noname -0.2543 2 C1 1.4886 4.5897 -9.8644 C.2 1 noname 0.1210 3 N1 0.9524 5.1150 -11.0412 N.3 1 noname -0.1180 4 N2 0.7479 4.3282 -8.7107 N.3 1 noname -0.1234 5 C2 1.8037 5.3314 -12.0769 C.2 1 noname 0.0128 6 C3 1.4246 3.9234 -7.6142 C.2 1 noname -0.0033 7 C4 1.1613 5.8293 -13.2484 C.2 1 noname 0.0221 8 C5 3.2347 5.1215 -12.1292 C.2 1 noname -0.0159 9 C6 2.7978 4.2793 -7.3016 C.2 1 noname -0.0218 10 C7 0.6165 3.0807 -6.8029 C.2 1 noname -0.0218 11 N3 1.9669 6.0648 -14.3271 N.2 1 noname -0.2473 12 C8 4.0590 5.3690 -13.2536 C.2 1 noname -0.0194 13 C9 3.3759 3.7525 -6.1443 C.2 1 noname -0.0118 14 C10 1.2064 2.5715 -5.6333 C.2 1 noname -0.0118 15 C11 3.3258 5.8613 -14.3660 C.2 1 noname -0.0041 16 C12 2.5711 2.9071 -5.3229 C.2 1 noname -0.0180 17 C13 3.1790 2.4130 -4.1425 C.2 1 noname 0.0745 18 N4 2.4694 1.6515 -3.2540 N.2 1 noname -0.2585 19 N5 4.4783 2.7114 -3.8215 N.2 1 noname -0.2430 20 C14 2.9443 1.1699 -2.0671 C.2 1 noname 0.0576 21 C15 5.0376 2.2354 -2.6938 C.2 1 noname 0.1130 22 N6 2.0741 0.5831 -1.1726 N.3 1 noname -0.0865 23 C16 4.3098 1.4482 -1.8281 C.2 1 noname -0.0170 24 N7 6.2696 2.4232 -2.2289 N.3 1 noname 0.0463 25 C17 0.7080 1.1286 -1.0774 C.3 1 noname 0.0310 26 C18 2.5599 -0.4813 -0.2945 C.3 1 noname 0.0310 27 C19 5.2009 1.1586 -0.8069 C.2 1 noname 0.0332 28 N8 6.3547 1.7736 -1.1110 N.2 1 noname -0.2893 29 C20 7.2890 3.1844 -2.8368 C.3 1 noname -0.0146 30 C21 -0.0002 0.7448 0.2710 C.3 1 noname 0.0713 31 C22 1.7178 -0.6011 1.0237 C.3 1 noname 0.0713 32 C23 7.7148 4.3117 -1.8941 C.3 1 noname -0.0473 33 O2 1.0205 0.6429 1.2940 O.3 1 noname -0.3721 34 C24 -0.5799 -0.6859 0.2408 C.3 1 noname -0.0229 35 C25 0.5471 -1.5714 0.8165 C.3 1 noname -0.0229 36 H1 -0.0287 5.3334 -11.1409 H 1 noname 0.1385 37 H2 -0.2562 4.4298 -8.6701 H 1 noname 0.1385 38 H3 0.0909 6.0233 -13.3169 H 1 noname 0.0856 39 H4 3.7380 4.7421 -11.2399 H 1 noname 0.0640 40 H5 3.3923 4.9393 -7.9332 H 1 noname 0.0639 41 H6 -0.4122 2.8352 -7.0666 H 1 noname 0.0639 42 H7 5.1357 5.1998 -13.2618 H 1 noname 0.0639 43 H8 4.4095 3.9907 -5.8933 H 1 noname 0.0630 44 H9 0.6168 1.9288 -4.9796 H 1 noname 0.0630 45 H10 3.8341 6.0958 -15.3013 H 1 noname 0.0839 46 H11 0.8369 2.2109 -1.0790 H 1 noname 0.0462 47 H12 0.1555 0.6444 -1.8827 H 1 noname 0.0462 48 H13 2.4111 -1.4003 -0.8614 H 1 noname 0.0462 49 H14 3.5662 -0.1722 -0.0119 H 1 noname 0.0462 50 H15 5.0248 0.5522 0.0816 H 1 noname 0.0865 51 H16 8.1303 2.5009 -2.9509 H 1 noname 0.0487 52 H17 6.8281 3.6332 -3.7168 H 1 noname 0.0487 53 H18 -0.7532 1.4976 0.5040 H 1 noname 0.0616 54 H19 2.3880 -0.8583 1.8440 H 1 noname 0.0616 55 H20 7.5922 3.9871 -0.8608 H 1 noname 0.0247 56 H21 8.7604 4.5611 -2.0750 H 1 noname 0.0247 57 H22 7.0953 5.1901 -2.0750 H 1 noname 0.0247 58 H23 -1.4193 -0.7205 0.9352 H 1 noname 0.0294 59 H24 -0.7240 -0.9656 -0.8029 H 1 noname 0.0294 60 H25 0.8394 -2.2868 0.0478 H 1 noname 0.0294 61 H26 0.2298 -1.9249 1.7975 H 1 noname 0.0294 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 30 33 1 37 30 34 1 38 31 35 1 39 31 33 1 40 34 35 1 41 3 36 1 42 4 37 1 43 7 38 1 44 8 39 1 45 9 40 1 46 10 41 1 47 12 42 1 48 13 43 1 49 14 44 1 50 15 45 1 51 25 46 1 52 25 47 1 53 26 48 1 54 26 49 1 55 27 50 1 56 29 51 1 57 29 52 1 58 30 53 1 59 31 54 1 60 32 55 1 61 32 56 1 62 32 57 1 63 34 58 1 64 34 59 1 65 35 60 1 66 35 61 1 @SUBSTRUCTURE 1 noname 1